5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid

C17H28N2O5S — CID 99982395

IUPAC5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(NCCCOC(C)C)c(C(=O)O)c1
InChIInChI=1S/C17H28N2O5S/c1-5-13(4)19-25(22,23)14-7-8-16(15(11-14)17(20)21)18-9-6-10-24-12(2)3/h7-8,11-13,18-19H,5-6,9-10H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyAYWSWVCRDPSGDB-ZDUSSCGKSA-N
MW372.49 g/mol
LogP2.69
Rot. Bonds11

About 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid

5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid (PubChem CID 99982395) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid.

Molecular Properties

Compound Name5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
PubChem CID99982395
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(NCCCOC(C)C)c(C(=O)O)c1
InChIInChI=1S/C17H28N2O5S/c1-5-13(4)19-25(22,23)14-7-8-16(15(11-14)17(20)21)18-9-6-10-24-12(2)3/h7-8,11-13,18-19H,5-6,9-10H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyAYWSWVCRDPSGDB-ZDUSSCGKSA-N
XLogP2.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99987044
2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981822
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99983180
2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99986909
2-(ethylamino)-5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99988329
2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986088
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982109
2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986111
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid?
The IUPAC name of 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid (CID 99982395) is 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid.
What is the SMILES notation for 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid?
The canonical SMILES for 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid is CC[C@H](C)NS(=O)(=O)c1ccc(NCCCOC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid?
The InChIKey is AYWSWVCRDPSGDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-5-13(4)19-25(22,23)14-7-8-16(15(11-14)17(20)21)18-9-6-10-24-12(2)3/h7-8,11-13,18-19H,5-6,9-10H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid?
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid has a molecular weight of 372.49 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid is sourced from PubChem (CID 99982395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).